CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180701_p7 (96489)

Formula C₆H₁₈N₄

MW 146.24

InChIKey CEZLGLLDSAKBNX-SFJZUZEINA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP -0.152

PSA 89.54

MR 45.0779

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 343.54661

PM7_Total_Energy_ev -1709.83668

PM7_Electronic_Energy_ev -9423.38049

PM7_Dipole_Debye 11.68497

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.574

PM7_LUMO_Energy_ev -6.453

PM7_COSMO_Area_square_ang 214.13

PM7_COSMO_Volue_cubic_ang 207.02

PM7_Electron_Affinity_ev 6.453

PM7_Ionization_Energy_ev 16.574

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev -11.5135

PM7_Electronigativity_ev 11.5135

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 13.09758741725126

OPENEYE_Name (~{E})-[amino-(4-azaniumylbutylamino)methylene]-methyl-ammonium

SMILES C(=[NH+]C)(N)NCCCC[NH3+]

Canonical_SMILES C/[NH]=C(/NCCCC[NH3+])N

InChI 1/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)/p+2/fC6H18N4/h7,9-10H,8H2/q+2

InChI_3D 1S/C6H17N4/c1-9-6(8)10-5-3-2-4-7/h9-10H,2-5,7-8H2,1H3/p+1/b9-6+

AuxInfo 1/1/N:2,3,4,5,6,1,9,8,7,10/F:m/rA:28nCCCCCCN+NN+NHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;w1s2;s1;s5;s1s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s7;s9;/rC:;1.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;2.433,4.9462,0;1.567,5.4462,0;-1,.866,0;1.25,.433,0;2.25,5.6292,0;

Duplicates ChEBI180701_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p7.sdf

Formula	C₆H₁₈N₄
MW	146.24
InChIKey	CEZLGLLDSAKBNX-SFJZUZEINA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	-0.152
PSA	89.54
MR	45.0779
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	343.54661
PM7_Total_Energy_ev	-1709.83668
PM7_Electronic_Energy_ev	-9423.38049
PM7_Dipole_Debye	11.68497
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.574
PM7_LUMO_Energy_ev	-6.453
PM7_COSMO_Area_square_ang	214.13
PM7_COSMO_Volue_cubic_ang	207.02
PM7_Electron_Affinity_ev	6.453
PM7_Ionization_Energy_ev	16.574
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	-11.5135
PM7_Electronigativity_ev	11.5135
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	13.09758741725126
OPENEYE_Name	(~{E})-[amino-(4-azaniumylbutylamino)methylene]-methyl-ammonium
SMILES	C(=[NH+]C)(N)NCCCC[NH3+]
Canonical_SMILES	C/[NH]=C(/NCCCC[NH3+])N
InChI	1/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)/p+2/fC6H18N4/h7,9-10H,8H2/q+2
InChI_3D	1S/C6H17N4/c1-9-6(8)10-5-3-2-4-7/h9-10H,2-5,7-8H2,1H3/p+1/b9-6+
AuxInfo	1/1/N:2,3,4,5,6,1,9,8,7,10/F:m/rA:28nCCCCCCN+NN+NHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;w1s2;s1;s5;s1s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s7;s9;/rC:;1.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;1,0,0;-.5,-.866,0;2,5.1962,0;-.5,.866,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;2.433,4.9462,0;1.567,5.4462,0;-1,.866,0;1.25,.433,0;2.25,5.6292,0;
Duplicates	ChEBI180701_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180701_p7.sdf